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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB010076 (Phthalide)
6885 -OEChem-09042104383D 16 17 0 0 0 0 0 0 0999 V2000 -2.0542 0.8315 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 -1.4686 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 0.9075 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 1.7827 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -0.4692 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 0.1994 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 2.3969 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 2.3956 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 2.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -2.4973 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 0.4315 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 -1.9357 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6885 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.43 10 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.57 3 -0.14 4 0.09 5 0.42 6 -0.15 7 0.63 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 5 1 3 4 5 7 rings 6 3 4 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00001AE500000001 > <PUBCHEM_MMFF94_ENERGY> 24.1985 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.314 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18339912818267922570 12423570 1 8467145497366028030 12897270 3 18410572911472956814 14128692 85 18411989061212098638 16945 1 18266459815072612644 18185500 45 18337108939057806122 19973954 147 18410857633571621588 21040471 1 18050286964323852064 23552423 10 18260833691503994070 241688 4 18408604747010001880 2748010 2 18410854386418025452 29004967 10 18336830899970484434 369184 2 18188206503129601192 5084963 1 18272937154215234826 528886 8 18411132528478995896 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 3.14 1.81 0.6 0.12 0.1 0 -0.44 0 -0.27 0 0.04 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 427.922 > <PUBCHEM_SHAPE_VOLUME> 107.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010076 (Phthalide)